(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid

C15H16N2O3S — CID 53211320

IUPAC(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C15H16N2O3S/c18-14(17-9-3-5-11(17)15(19)20)8-7-13-16-10-4-1-2-6-12(10)21-13/h1-2,4,6,11H,3,5,7-9H2,(H,19,20)/t11-/m0/s1
InChIKeyKFIIWIWXIVWOPI-NSHDSACASA-N
MW304.37 g/mol
LogP2.30
Rot. Bonds4

About (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53211320) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID53211320
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C15H16N2O3S/c18-14(17-9-3-5-11(17)15(19)20)8-7-13-16-10-4-1-2-6-12(10)21-13/h1-2,4,6,11H,3,5,7-9H2,(H,19,20)/t11-/m0/s1
InChIKeyKFIIWIWXIVWOPI-NSHDSACASA-N
XLogP2.30
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
CID 141371435
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 41144976
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 22717151
3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370865

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 53211320) is (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2s1.
What is the InChIKey of (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KFIIWIWXIVWOPI-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-14(17-9-3-5-11(17)15(19)20)8-7-13-16-10-4-1-2-6-12(10)21-13/h1-2,4,6,11H,3,5,7-9H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53211320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).